N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide

C34H48F2N4O3 — CID 143502666

IUPACN-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide
SMILESCCCN(CCCn1cc(C)c2cccc(OC)c21)CCNCCO/C(C)=C/C=C(\C)F.O=CNCc1cccc(F)c1
InChIInChI=1S/C26H40FN3O2.C8H8FNO/c1-6-15-29(18-13-28-14-19-32-23(4)12-11-22(3)27)16-8-17-30-20-21(2)24-9-7-10-25(31-5)26(24)30;9-8-3-1-2-7(4-8)5-10-6-11/h7,9-12,20,28H,6,8,13-19H2,1-5H3;1-4,6H,5H2,(H,10,11)/b22-11+,23-12+;
InChIKeyVYGPBMKBURIUFG-MVRUJIMNSA-N
MW598.78 g/mol
LogP6.52
Rot. Bonds18

About N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide

N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide (PubChem CID 143502666) has the molecular formula C34H48F2N4O3 and a molecular weight of 598.78 g/mol. Its IUPAC name is N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide.

Molecular Properties

Compound NameN-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide
PubChem CID143502666
Molecular FormulaC34H48F2N4O3
Molecular Weight598.78 g/mol
Exact Mass598.37
IUPAC NameN-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide
SMILESCCCN(CCCn1cc(C)c2cccc(OC)c21)CCNCCO/C(C)=C/C=C(\C)F.O=CNCc1cccc(F)c1
InChIInChI=1S/C26H40FN3O2.C8H8FNO/c1-6-15-29(18-13-28-14-19-32-23(4)12-11-22(3)27)16-8-17-30-20-21(2)24-9-7-10-25(31-5)26(24)30;9-8-3-1-2-7(4-8)5-10-6-11/h7,9-12,20,28H,6,8,13-19H2,1-5H3;1-4,6H,5H2,(H,10,11)/b22-11+,23-12+;
InChIKeyVYGPBMKBURIUFG-MVRUJIMNSA-N
XLogP6.52
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.78
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine
CID 143503053
1-[3-[5-(4-chlorophenoxy)pentyl-propylamino]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
CID 163461256
1-(3,5-dichlorophenyl)-2-[8-[3-(7-methoxy-3-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;ethane;N-[(3-methylphenyl)methyl]formamide
CID 143502510
1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid
CID 53043103
1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
CID 58967931
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-fluorophenyl)acetamide
CID 110780014
1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
CID 58967930
3-ethyl-7-methoxy-1-(3-methoxypropyl)indole
CID 59494067
N-[(3-fluorophenyl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 52570640
2-acetamido-N-[(3-fluorophenyl)methyl]-3-methoxypropanamide
CID 23240473
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875984
4-amino-N-[(3-fluorophenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 43643225

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide?
The IUPAC name of N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide (CID 143502666) is N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide.
What is the SMILES notation for N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide?
The canonical SMILES for N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide is CCCN(CCCn1cc(C)c2cccc(OC)c21)CCNCCO/C(C)=C/C=C(\C)F.O=CNCc1cccc(F)c1.
What is the InChIKey of N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide?
The InChIKey is VYGPBMKBURIUFG-MVRUJIMNSA-N. The full InChI is InChI=1S/C26H40FN3O2.C8H8FNO/c1-6-15-29(18-13-28-14-19-32-23(4)12-11-22(3)27)16-8-17-30-20-21(2)24-9-7-10-25(31-5)26(24)30;9-8-3-1-2-7(4-8)5-10-6-11/h7,9-12,20,28H,6,8,13-19H2,1-5H3;1-4,6H,5H2,(H,10,11)/b22-11+,23-12+;.
What are the key properties of N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide?
N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide has a molecular weight of 598.78 g/mol, XLogP of 6.52, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide is sourced from PubChem (CID 143502666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).